PUBCHEM-ZINC01950224

MMsINC code: MMs02834143

• Type: Neutral
• Formula: C₂₃H₂₂ClN₃O₄
• SMILES: ClC1=C(Nc2cc(ccc2)C(=O)NCC2OCCC2)C(=O)N(C1=O)c1ccccc1C
• InChI: InChI=1/C23H22ClN3O4/c1-14-6-2-3-10-18(14)27-22(29)19(24)20(23(27)30)26-16-8-4-7-15(12-16)21(28)25-13-17-9-5-11-31-17/h2-4,6-8,10,12,17,26H,5,9,11,13H2,1H3,(H,25,28)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=124.751 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.899 g/mol
• logS: -6.01175
• SlogP: 3.44842
• Reactive groups: 1

Topological Properties

• Globularity: 0.0382315
• Sterimol/B1: 2.50653
• Sterimol/B2: 3.97834
• Sterimol/B3: 6.34677
• Sterimol/B4: 6.44352
• Sterimol/L: 21.235

Surface and Volume Properties

• Accessible surface: 719.944
• Positive charged surface: 403.091
• Negative charged surface: 316.854
• Volume: 401.125
• Hydrophobic surface: 595.803
• Hydrophilic surface: 124.141

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1